prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H22N2O6 — CID 59008962

IUPACprop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3c(c2)N(C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C21H22N2O6/c1-4-7-28-21(27)19-13(9-15-18(11(2)24)20(26)23(15)19)12-5-6-16-14(8-12)22(3)17(25)10-29-16/h4-6,8,11,15,18,24H,1,7,9-10H2,2-3H3/t11-,15-,18-/m1/s1
InChIKeyZLPZUGVZNWJDSO-PZDGAKPMSA-N
MW398.42 g/mol
LogP1.09
Rot. Bonds5

About prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59008962) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59008962
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameprop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3c(c2)N(C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C21H22N2O6/c1-4-7-28-21(27)19-13(9-15-18(11(2)24)20(26)23(15)19)12-5-6-16-14(8-12)22(3)17(25)10-29-16/h4-6,8,11,15,18,24H,1,7,9-10H2,2-3H3/t11-,15-,18-/m1/s1
InChIKeyZLPZUGVZNWJDSO-PZDGAKPMSA-N
XLogP1.09
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59008962) is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc3c(c2)N(C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZLPZUGVZNWJDSO-PZDGAKPMSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-7-28-21(27)19-13(9-15-18(11(2)24)20(26)23(15)19)12-5-6-16-14(8-12)22(3)17(25)10-29-16/h4-6,8,11,15,18,24H,1,7,9-10H2,2-3H3/t11-,15-,18-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59008962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).